4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one

C22H17BrN2O — CID 164620057

IUPAC4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1C(Cc2ccccc2)C(c2ccc(Br)cc2)=NN1c1ccccc1
InChIInChI=1S/C22H17BrN2O/c23-18-13-11-17(12-14-18)21-20(15-16-7-3-1-4-8-16)22(26)25(24-21)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyBBBIUCJVLGQBFW-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.06
Rot. Bonds4

About 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one

4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 164620057) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID164620057
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1C(Cc2ccccc2)C(c2ccc(Br)cc2)=NN1c1ccccc1
InChIInChI=1S/C22H17BrN2O/c23-18-13-11-17(12-14-18)21-20(15-16-7-3-1-4-8-16)22(26)25(24-21)19-9-5-2-6-10-19/h1-14,20H,15H2
InChIKeyBBBIUCJVLGQBFW-UHFFFAOYSA-N
XLogP5.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one (CID 164620057) is 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one is O=C1C(Cc2ccccc2)C(c2ccc(Br)cc2)=NN1c1ccccc1.
What is the InChIKey of 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is BBBIUCJVLGQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O/c23-18-13-11-17(12-14-18)21-20(15-16-7-3-1-4-8-16)22(26)25(24-21)19-9-5-2-6-10-19/h1-14,20H,15H2.
What are the key properties of 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one?
4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 405.30 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(4-bromophenyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 164620057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).